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769928-72-5 molecular structure
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(1S,4aR,5S,8aR)-5-[2-(5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

ChemBase ID: 304835
Molecular Formular: C21H30O5
Molecular Mass: 362.4599
Monoisotopic Mass: 362.20932406
SMILES and InChIs

SMILES:
C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CC(OC1=O)OC)C)(C(=O)O)C
Canonical SMILES:
COC1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
InChI:
InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17?,20+,21-/m0/s1
InChIKey:
OREKSZUASHFFQA-OBNOUSFBSA-N

Cite this record

CBID:304835 http://www.chembase.cn/molecule-304835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4aR,5S,8aR)-5-[2-(5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
IUPAC Traditional name
(1S,4aR,5S,8aR)-5-[2-(5-methoxy-2-oxo-5H-furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid
Synonyms
15-Methoxypinusolidic acid
CAS Number
769928-72-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01141
Data Source Data ID Price
BioBioPha
BBP01141 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4681554  H Acceptors
H Donor LogD (pH = 5.5) 3.6503444 
LogD (pH = 7.4) 1.8848511  Log P 4.719403 
Molar Refractivity 97.7771 cm3 Polarizability 38.72395 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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